N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide

C23H38N4O3 — CID 111623980

IUPACN-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C23H38N4O3/c1-6-24-22(26-16-18-9-8-13-30-21(18)23(3,4)5)25-12-14-29-20-11-7-10-19(15-20)27-17(2)28/h7,10-11,15,18,21H,6,8-9,12-14,16H2,1-5H3,(H,27,28)(H2,24,25,26)
InChIKeyCESVQVBKYMFDLA-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.42
Rot. Bonds8

About N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide

N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide (PubChem CID 111623980) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
PubChem CID111623980
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC NameN-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C23H38N4O3/c1-6-24-22(26-16-18-9-8-13-30-21(18)23(3,4)5)25-12-14-29-20-11-7-10-19(15-20)27-17(2)28/h7,10-11,15,18,21H,6,8-9,12-14,16H2,1-5H3,(H,27,28)(H2,24,25,26)
InChIKeyCESVQVBKYMFDLA-UHFFFAOYSA-N
XLogP3.42
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111623534
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111624132
N-[3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111397642
N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110954521
N-[3-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111405693
N-[3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111004921
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111623655
N-[3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111265831
N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111943840
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111624065
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111623486
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111622935

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide (CID 111623980) is N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide is CCN/C(=N\CC1CCCOC1C(C)(C)C)NCCOc1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The InChIKey is CESVQVBKYMFDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-6-24-22(26-16-18-9-8-13-30-21(18)23(3,4)5)25-12-14-29-20-11-7-10-19(15-20)27-17(2)28/h7,10-11,15,18,21H,6,8-9,12-14,16H2,1-5H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide has a molecular weight of 418.58 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 111623980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).